3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-bromophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 203559
• 分子式: C29H32BrNO5
• 平均质量: 554.47208
• 单一同位素质量: 553.14638513
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(Br)cc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(cc1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H32BrNO5/c1-18-23-10-11-25(35-17-20-6-8-22(30)9-7-20)19(2)27(23)36-28(33)24(18)15-26(32)31-14-13-29(34)12-4-3-5-21(29)16-31/h6-11,21,34H,3-5,12-17H2,1-2H3/t21-,29-/m0/s1
• InChIKey: HBHDPJQVFIPFQI-LGGPFLRQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-bromophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(4-bromophenyl)methoxy]-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164259469
• PubChem CID: 16400798

理论计算性质

• Acid pKa: 14.286414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6733418
• LogD (pH = 7.4): 4.6733418
• Log P: 4.6733418
• 摩尔折射率: 141.9112 cm^3
• 极化性: 54.78267 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds